GENERAL INFO
| Title: | Flubendiamide_CONF92_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347973 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H22F7IN2O4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| I1 | C32 | 2.110518 |
| S2 | O10 | 1.454090 |
| S2 | C20 | 1.784778 |
| S2 | O11 | 1.465334 |
| S2 | C17 | 1.801215 |
| F3 | C23 | 1.372383 |
| F4 | C30 | 1.332795 |
| F5 | C30 | 1.325874 |
| F6 | C30 | 1.327123 |
| F7 | C31 | 1.326347 |
| F8 | C31 | 1.332842 |
| F9 | C31 | 1.332083 |
| O12 | C21 | 1.212346 |
| O13 | C34 | 1.208647 |
| N14 | C16 | 1.458629 |
| N14 | H47 | 1.007075 |
| N14 | C21 | 1.347562 |
| N15 | C27 | 1.407499 |
| N15 | H54 | 1.011725 |
| N15 | C34 | 1.357977 |
| C16 | C17 | 1.542245 |
| C16 | C19 | 1.532622 |
| C16 | C18 | 1.529029 |
| C17 | H40 | 1.092047 |
| C17 | H39 | 1.091843 |
| C18 | H42 | 1.090427 |
| C18 | H41 | 1.089822 |
| C18 | H43 | 1.088376 |
| C19 | H46 | 1.086666 |
| C19 | H45 | 1.089690 |
| C19 | H44 | 1.090669 |
| C20 | H50 | 1.087888 |
| C20 | H48 | 1.088629 |
| C20 | H49 | 1.087038 |
| C21 | C22 | 1.508681 |
| C22 | C25 | 1.399668 |
| C22 | C32 | 1.394308 |
| C23 | C24 | 1.513694 |
| C23 | C31 | 1.544387 |
| C23 | C30 | 1.545878 |
| C24 | C28 | 1.387857 |
| C24 | C29 | 1.391692 |
| C25 | C34 | 1.504405 |
| C25 | C35 | 1.389398 |
| C26 | C36 | 1.497012 |
| C26 | C28 | 1.393064 |
| C26 | C27 | 1.397179 |
| C27 | C33 | 1.390486 |
| C28 | H51 | 1.080792 |
| C29 | H52 | 1.078988 |
| C29 | C33 | 1.380328 |
| C32 | C37 | 1.387107 |
| C33 | H53 | 1.081454 |
| C35 | C38 | 1.382091 |
| C35 | H55 | 1.081207 |
| C36 | H56 | 1.089903 |
| C36 | H57 | 1.089407 |
| C36 | H58 | 1.088860 |
| C37 | C38 | 1.384000 |
| C37 | H59 | 1.080918 |
| C38 | H60 | 1.081503 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2695.29913237 | Eh |
| Nuclear Repulsion | 5431.38811176 | Eh |
| Electronic Energy | -8126.68724413 | Eh |
| One Electron Energy | -14633.63625372 | Eh |
| Two Electron Energy | 6506.94900958 | Eh |
| Potential Energy | -5197.93290771 | Eh |
| Kinetic Energy | 2502.63377534 | Eh |
| Virial Ratio | 2.07698504 | |
| Dispersion correction | -0.046593260 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 371.84080 | -373.15704 | -1.31625 |
| y | -9.67536 | 8.82609 | -0.84927 |
| z | -39.18443 | 38.88260 | -0.30183 |
| μ [Debye] | 4.05484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2695.29913237 | Eh |
| Final Single Point Energy | -2695.34572563 | |
| Nuclear Repulsion | 5431.38811176 | Eh |
| Dispersion correction | -0.046593260 | Eh |
Report data
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